4-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]oxolane-3-carboxylic acid

C11H18F3NO4 — CID 66236439

IUPAC4-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]oxolane-3-carboxylic acid
SMILESCN(CCCOCC(F)(F)F)C1COCC1C(=O)O
InChIInChI=1S/C11H18F3NO4/c1-15(3-2-4-18-7-11(12,13)14)9-6-19-5-8(9)10(16)17/h8-9H,2-7H2,1H3,(H,16,17)
InChIKeyXSTDVQGETXYBQW-UHFFFAOYSA-N
MW285.26 g/mol
LogP0.99
Rot. Bonds7

About 4-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]oxolane-3-carboxylic acid

4-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]oxolane-3-carboxylic acid (PubChem CID 66236439) has the molecular formula C11H18F3NO4 and a molecular weight of 285.26 g/mol. Its IUPAC name is 4-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]oxolane-3-carboxylic acid
PubChem CID66236439
Molecular FormulaC11H18F3NO4
Molecular Weight285.26 g/mol
Exact Mass285.12
IUPAC Name4-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]oxolane-3-carboxylic acid
SMILESCN(CCCOCC(F)(F)F)C1COCC1C(=O)O
InChIInChI=1S/C11H18F3NO4/c1-15(3-2-4-18-7-11(12,13)14)9-6-19-5-8(9)10(16)17/h8-9H,2-7H2,1H3,(H,16,17)
InChIKeyXSTDVQGETXYBQW-UHFFFAOYSA-N
XLogP0.99
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]oxolane-3-carboxylic acid (CID 66236439) is 4-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]oxolane-3-carboxylic acid is CN(CCCOCC(F)(F)F)C1COCC1C(=O)O.
What is the InChIKey of 4-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]oxolane-3-carboxylic acid?
The InChIKey is XSTDVQGETXYBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO4/c1-15(3-2-4-18-7-11(12,13)14)9-6-19-5-8(9)10(16)17/h8-9H,2-7H2,1H3,(H,16,17).
What are the key properties of 4-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]oxolane-3-carboxylic acid?
4-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]oxolane-3-carboxylic acid has a molecular weight of 285.26 g/mol, XLogP of 0.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66236439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).